6-(4-aminophenyl)-2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one

C28H21FN4O2 — CID 146381008

IUPAC6-(4-aminophenyl)-2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one
SMILESNc1ccc(-c2ccc3c(c2)C(=O)N(C(c2nc4ccccc4[nH]2)c2cc(F)ccc2O)C3)cc1
InChIInChI=1S/C28H21FN4O2/c29-19-9-12-25(34)22(14-19)26(27-31-23-3-1-2-4-24(23)32-27)33-15-18-6-5-17(13-21(18)28(33)35)16-7-10-20(30)11-8-16/h1-14,26,34H,15,30H2,(H,31,32)
InChIKeySOGISQSNWWCOIC-UHFFFAOYSA-N
MW464.50 g/mol
LogP5.40
Rot. Bonds4

About 6-(4-aminophenyl)-2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one

6-(4-aminophenyl)-2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one (PubChem CID 146381008) has the molecular formula C28H21FN4O2 and a molecular weight of 464.50 g/mol. Its IUPAC name is 6-(4-aminophenyl)-2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-(4-aminophenyl)-2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one
PubChem CID146381008
Molecular FormulaC28H21FN4O2
Molecular Weight464.50 g/mol
Exact Mass464.16
IUPAC Name6-(4-aminophenyl)-2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one
SMILESNc1ccc(-c2ccc3c(c2)C(=O)N(C(c2nc4ccccc4[nH]2)c2cc(F)ccc2O)C3)cc1
InChIInChI=1S/C28H21FN4O2/c29-19-9-12-25(34)22(14-19)26(27-31-23-3-1-2-4-24(23)32-27)33-15-18-6-5-17(13-21(18)28(33)35)16-7-10-20(30)11-8-16/h1-14,26,34H,15,30H2,(H,31,32)
InChIKeySOGISQSNWWCOIC-UHFFFAOYSA-N
XLogP5.40
TPSA95.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.50
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one
CID 166509736
2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[2-(1-methylpiperidin-4-yl)ethynyl]-3H-isoindol-1-one
CID 166509732
4-[4-[2-[1H-benzimidazol-2-yl-(5-fluoro-2-methoxyphenyl)methyl]-3-oxo-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylic acid
CID 146380981
2-[(R)-1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindole-1-thione
CID 166509757
6-[2-(6-amino-3-pyridinyl)ethynyl]-2-[1H-benzimidazol-2-yl-[5-fluoro-2-(methoxymethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 164883965
2-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-[4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-3H-isoindol-1-one
CID 146380978
2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-7-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one
CID 166509696
2-[(R)-1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-8-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one
CID 164883951
2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-7-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one
CID 166509768
2-[1H-benzimidazol-2-yl-deuterio-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one;2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one
CID 167709424
3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]quinazolin-4-one
CID 166509749
3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-5-(trifluoromethyl)quinazolin-4-one
CID 166509708

Frequently Asked Questions

What is the IUPAC name of 6-(4-aminophenyl)-2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one?
The IUPAC name of 6-(4-aminophenyl)-2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one (CID 146381008) is 6-(4-aminophenyl)-2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one.
What is the SMILES notation for 6-(4-aminophenyl)-2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one?
The canonical SMILES for 6-(4-aminophenyl)-2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one is Nc1ccc(-c2ccc3c(c2)C(=O)N(C(c2nc4ccccc4[nH]2)c2cc(F)ccc2O)C3)cc1.
What is the InChIKey of 6-(4-aminophenyl)-2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one?
The InChIKey is SOGISQSNWWCOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN4O2/c29-19-9-12-25(34)22(14-19)26(27-31-23-3-1-2-4-24(23)32-27)33-15-18-6-5-17(13-21(18)28(33)35)16-7-10-20(30)11-8-16/h1-14,26,34H,15,30H2,(H,31,32).
What are the key properties of 6-(4-aminophenyl)-2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one?
6-(4-aminophenyl)-2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one has a molecular weight of 464.50 g/mol, XLogP of 5.40, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-aminophenyl)-2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-3H-isoindol-1-one is sourced from PubChem (CID 146381008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).